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RESEARCH PRODUCT

A theoretical study of the gas-phase chemi-ionization reaction between uranium and oxygen atoms

Laura GagliardiJohn M. DykeKimihiko HiraoJozef Paulovič

subject

Quantum chemicalMolecular electronic statesChemistryGeneral Physics and Astronomychemistry.chemical_elementUraniumOxygenElectronic statesGas phaseOxygenAtom-atom reactionsAssociative ionisationOxygen atomPotential energy surfacesIonizationddc:540Reaction kinetics theoryPhysics::Atomic and Molecular ClustersUraniumPhysical chemistryPhysics::Atomic PhysicsPhysical and Theoretical ChemistryNuclear ExperimentChain reactionUranium compounds

description

The U+O chemi-ionization reaction has been investigated by quantum chemical methods. Potential-energy curves have been calculated for several electronic states of UO and UO+. Comparison with the available spectroscopic and thermodynamic values for these species is reported and a mechanism for the chemi-ionization reaction U+O -> UO++e(-) is proposed. The U+O and Sm+O chemi-ionization reactions are the first two metal-plus-oxidant chemi-ionization reactions to be studied theoretically in this way.

https://doi.org/10.1063/1.1879832